CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191946_s0_p7 (2534298)

Formula C₂₈H₃₇ClN₃O₂

MW 483.07

InChIKey KZLCDCIVPHFRJV-MFKNAVCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.9747

PSA 53.85

MR 142.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.21583

PM7_Total_Energy_ev -5349.70807

PM7_Electronic_Energy_ev -52908.23555

PM7_Dipole_Debye 14.96191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -3.251

PM7_COSMO_Area_square_ang 503.18

PM7_COSMO_Volue_cubic_ang 607.23

PM7_Electron_Affinity_ev 3.251

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.143

PM7_Electronigativity_ev 7.143

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 6.5547853288797535

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-~{N}-ethyl-~{N}-indan-2-yl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide

SMILES c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+]4CCCC4)CC

Canonical_SMILES CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccc(cc1)Cl)CC(=O)NCC[NH+]1CCCC1

InChI 1/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)/p+1/fC28H37ClN3O2/h30-31H/q+1

InChI_3D 1S/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)/p+1/t24-/m0/s1

AuxInfo 1/1/N:22,26,1,2,17,18,3,4,5,6,7,8,27,19,20,25,15,16,23,24,11,9,10,28,12,21,13,14,34,30,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s11s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-10.2849,3.9919,0;-9.7801,3.1219,0;-9.7889,4.8668,0;-8.7795,3.1268,0;-3.2486,7.7482,0;-2.0848,6.4614,0;-2.503,8.4224,0;-1.3393,7.1356,0;-8.7833,4.863,0;-8.2779,3.9919,0;-3.0357,6.7711,0;-1.5446,8.1196,0;-2.9922,4.1139,0;-5.6751,7.0807,0;-8.1108,5.6127,0;-7.2932,4.2033,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.19,5.2051,0;-7.9943,8.354,0;-3.6629,4.8556,0;-5.0044,6.339,0;-.673,2.8406,0;-7.3236,7.6123,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-5.3682,8.0324,0;-.8029,8.7903,0;-10.7849,3.9894,0;-10.0286,2.688,0;-10.0398,5.2993,0;-8.5288,2.6942,0;-3.7246,7.901,0;-1.9805,5.9724,0;-2.6095,8.911,0;-.8639,6.9807,0;-8.5159,5.9058,0;-7.8617,6.0462,0;-6.7932,4.2043,0;-7.2399,3.7061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.7007,5.1022,0;-8.3652,8.0187,0;-7.6235,8.6894,0;-8.3297,8.7249,0;-4.0338,4.5202,0;-3.2921,5.191,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.9527,7.9477,0;-7.6944,7.277,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.7045,5.2619,0;-1.861,4.7998,0;.835,1.9145,0;

Duplicates CHEMBL5191946_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.sdf

Formula	C₂₈H₃₇ClN₃O₂
MW	483.07
InChIKey	KZLCDCIVPHFRJV-MFKNAVCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.9747
PSA	53.85
MR	142.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.21583
PM7_Total_Energy_ev	-5349.70807
PM7_Electronic_Energy_ev	-52908.23555
PM7_Dipole_Debye	14.96191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-3.251
PM7_COSMO_Area_square_ang	503.18
PM7_COSMO_Volue_cubic_ang	607.23
PM7_Electron_Affinity_ev	3.251
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.143
PM7_Electronigativity_ev	7.143
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	6.5547853288797535
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-~{N}-ethyl-~{N}-indan-2-yl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+]4CCCC4)CC
Canonical_SMILES	CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccc(cc1)Cl)CC(=O)NCC[NH+]1CCCC1
InChI	1/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)/p+1/fC28H37ClN3O2/h30-31H/q+1
InChI_3D	1S/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)/p+1/t24-/m0/s1
AuxInfo	1/1/N:22,26,1,2,17,18,3,4,5,6,7,8,27,19,20,25,15,16,23,24,11,9,10,28,12,21,13,14,34,30,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s11s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-10.2849,3.9919,0;-9.7801,3.1219,0;-9.7889,4.8668,0;-8.7795,3.1268,0;-3.2486,7.7482,0;-2.0848,6.4614,0;-2.503,8.4224,0;-1.3393,7.1356,0;-8.7833,4.863,0;-8.2779,3.9919,0;-3.0357,6.7711,0;-1.5446,8.1196,0;-2.9922,4.1139,0;-5.6751,7.0807,0;-8.1108,5.6127,0;-7.2932,4.2033,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.19,5.2051,0;-7.9943,8.354,0;-3.6629,4.8556,0;-5.0044,6.339,0;-.673,2.8406,0;-7.3236,7.6123,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-5.3682,8.0324,0;-.8029,8.7903,0;-10.7849,3.9894,0;-10.0286,2.688,0;-10.0398,5.2993,0;-8.5288,2.6942,0;-3.7246,7.901,0;-1.9805,5.9724,0;-2.6095,8.911,0;-.8639,6.9807,0;-8.5159,5.9058,0;-7.8617,6.0462,0;-6.7932,4.2043,0;-7.2399,3.7061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.7007,5.1022,0;-8.3652,8.0187,0;-7.6235,8.6894,0;-8.3297,8.7249,0;-4.0338,4.5202,0;-3.2921,5.191,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.9527,7.9477,0;-7.6944,7.277,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.7045,5.2619,0;-1.861,4.7998,0;.835,1.9145,0;
Duplicates	CHEMBL5191946_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191946_s0_p7.sdf